Version2.1 2020-12-27T14:04:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Oct-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1(CC2=C([C@@H](c3c([nH]c(=O)[nH]c3=O)N2)c4ccc(o4)c5ccccc5[N+](=O)[O-])C(=O)C1)C C39795117 RHF 6-31G(d) (6D,7F) CC1(CC2=C([C@@H](c3c([nH]c(=O)[nH]c3=O)N2)c4ccc(o4)c5ccccc5[N+](=O)[O-])C(=O)C1)C C01[X(C23H20N4O6)] 153 C1 535 O=c1[nH]c2NC3=C([C@@H](c2c(=O)[nH]1)c1ccc(o1)c1ccccc1[N+](=O)[O-])C(=O)CC(C3)(C)C O=c1[nH]c2NC3=C([C@@H](c2c(=O)[nH]1)c1ccc(o1)c1ccccc1[N+](=O)[O-])C(=O)CC(C3)(C)C CC1(C)CC(=O)C2=C(C1)NC3=C([C@H]2c4oc(cc4)c5ccccc5[N+]([O-])=O)C(=O)NC(=O)N3 InChIKey=UVJGXFOLGGCOLZ-SFHVURJKSA-N InChI=1S/C23H20N4O6/c1-23(2)9-12-17(14(28)10-23)18(19-20(24-12)25-22(30)26-21(19)29)16-8-7-15(33-16)11-5-3-4-6-13(11)27(31)32/h3-8,18H,9-10H2,1-2H3,(H3,24,25,26,29,30)/t18-/m0/s1 InChI=1/C23H20N4O6/c1-23(2)9-12-17(14(28)10-23)18(19-20(24-12)25-22(30)26-21(19)29)16-8-7-15(33-16)11-5-3-4-6-13(11)27(31)32/h3-8,18H,9-10H2,1-2H3,(H3,24,25,26,29,30)/t18-/m0/s1/f/h24-26H CC1(CC2=C([C@@H](c3c([nH]c(=O)[nH]c3=O)N2)c4ccc(o4)c5ccccc5[N+](=O)[O-])C(=O)C1)C C01[X(C23H20N4O6)] 153 C01 535 O=c1[nH]c2NC3=C([C@@H](c2c(=O)[nH]1)c1ccc(o1)c1ccccc1[N+](=O)[O-])C(=O)CC(C3)(C)C O=c1[nH]c2NC3=C([C@@H](c2c(=O)[nH]1)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C(=O)CC(C3)(C)C CC1(C)CC(=O)C2=C(C1)NC3=C([C@H]2c4oc(cc4)[C]5[CH][CH][CH][CH][C]5N([O])[O])C(=O)NC(=O)N3 InChIKey=UVJGXFOLGGCOLZ-SFHVURJKSA-N InChI=1S/C23H20N4O6/c1-23(2)9-12-17(14(28)10-23)18(19-20(24-12)25-22(30)26-21(19)29)16-8-7-15(33-16)11-5-3-4-6-13(11)27(31)32/h3-8,18H,9-10H2,1-2H3,(H3,24,25,26,29,30)/t18-/m0/s1 InChI=1/C23H20N4O6/c1-23(2)9-12-17(14(28)10-23)18(19-20(24-12)25-22(30)26-21(19)29)16-8-7-15(33-16)11-5-3-4-6-13(11)27(31)32/h3-8,18H,9-10H2,1-2H3,(H3,24,25,26,29,30)/t18-/m0/s1/f/h24-26H 3550.5321443894 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753.81 763.46 780.68 794.35 831.83 859.09 906.93 923.04 928.14 954.21 1002.71 1012.38 1025.29 1033.50 1052.79 1086.62 1110.31 1114.37 1154.84 1170.56 1187.08 1227.80 1230.36 1233.57 1271.49 1290.92 1298.74 1309.31 1347.66 1388.34 1420.82 1432.83 1434.10 1454.87 1474.41 1486.36 1488.93 1537.65 1553.36 1565.70 1566.81 1607.40 1622.53 1632.40 1643.37 1644.51 1686.94 1690.53 1744.63 1777.95 1787.03 1817.65 1829.72 1848.60 1860.57 1878.52 1909.59 1920.58 1928.80 1938.24 1967.32 1976.24 2004.29 2034.89 2056.86 2076.92 2084.13 2107.56 2115.56 2148.67 2208.82 2228.58 2235.58 2245.31 2266.97 2271.84 2317.22 2324.27 2340.65 2351.71 2361.95 2363.60 2368.51 2377.32 2386.24 2403.17 2452.48 2481.09 2544.42 2590.11 2615.81 2634.18 2658.14 2714.26 2823.47 2840.68 2886.77 4592.16 4598.51 4603.93 4617.69 4663.24 4689.31 4697.68 4702.00 4713.52 4721.44 4749.23 4857.94 4881.48 4894.80 4910.19 4947.98 4980.70 5517.24 5550.93 5579.02 0.441852 0.467802 0.468746 0.384738 -1549.082288 -1549.056339 -1549.055395 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|2.166732|2.335812|2.529414|2.766234|2.947579|3.119168|0.079313|2.788837|2.646384|3.229337|0.062084|2.230015|3.592491|3.161202|0.060442|2.571611|4.514723|3.615428|4.089487|4.518304|6.674903|7.166737|8.669152|8.946932|17.745816|8.949080|5.650104|4.966366|5.696051|5.618913|6.189241|6.774855|2.842737|5.017342|2.621909|2.026475|0.055518|0.056298|0.064931|0.062980|0.076323|0.073022|0.106068|0.206806|0.500000| |1.976097|2.041918|2.211174|2.300027|2.332455|2.360450|0.060245|2.201005|2.183976|2.756359|0.054608|1.897827|3.139375|2.604211|0.050154|2.038128|3.520309|3.058301|2.829704|2.919230|3.687326|4.140885|5.949898|5.622270|8.957041|17.726929|8.914886|5.663245|4.998247|4.919127|5.712712|5.732501|2.263070|3.907637|2.202717|1.774951|0.051571|0.051399|0.060096|0.056456|0.067990|0.063865|0.071747|0.107674|0.216674|0.500000| |2.094132|2.118705|2.362188|2.384338|2.301765|2.258394|0.056641|2.174305|2.255105|2.900342|0.059005|1.957636|3.275976|2.595994|0.049572|1.982604|3.331973|3.246127|2.589698|2.520495|2.997756|3.558694|5.574402|4.897432|5.638549|8.887446|17.739807|8.936454|5.669326|5.716675|6.957632|6.322202|2.185084|3.649756|2.188286|1.826751|0.055787|0.053505|0.064438|0.061539|0.074528|0.070383|0.061852|0.082258|0.124191|0.214054|0.500000| |2.517594|2.588276|3.078452|3.107239|2.841514|2.730061|0.066129|2.705695|2.950285|3.801028|0.078893|2.463288|4.085346|3.158778|0.058951|2.385902|3.869098|4.392728|3.063949|2.805297|3.225190|4.100932|6.937810|5.609078|4.966249|5.652343|8.889638|17.754541|8.961357|10.094183|12.877202|9.737950|2.570211|4.131795|2.574281|2.193529|0.067983|0.062198|0.077493|0.080961|0.100357|0.100155|0.067421|0.083340|0.107811|0.124072|0.213959|0.500000| 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